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ATS drugs molecular structure representation using refined 3D geometric moment invariants
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SYSNO ASEP 0479217 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title ATS drugs molecular structure representation using refined 3D geometric moment invariants Author(s) Pratama, S. F. (MY)
Muda, A. K. (MY)
Choo, J. H. (MY)
Flusser, Jan (UTIA-B) RID, ORCID
Abraham, A. (US)Number of authors 5 Source Title Journal of Mathematical Chemistry - ISSN 0259-9791
Roč. 55, č. 10 (2017), s. 1951-1963Number of pages 13 s. Publication form Print - P Language eng - English Country NL - Netherlands Keywords 3D moment invariants ; Geometric moment invariants ; ATS drugs ; Molecular similarity ; Molecular descriptors Subject RIV JD - Computer Applications, Robotics OECD category Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8) R&D Projects GA15-16928S GA ČR - Czech Science Foundation (CSF) Institutional support UTIA-B - RVO:67985556 UT WOS 000412464900007 EID SCOPUS 85025088271 DOI 10.1007/s10910-017-0775-3 Annotation The campaign against drug abuse is fought by all countries, most notably on ATS drugs. The identification process of ATS drugs depends heavily on its molecular structure. However, the process becomes more unreliable due to the introduction of new, sophisticated, and increasingly complex ATS molecular structures. Therefore, distinctive features of ATS drug molecular structure need to be accurately obtained. In this paper, two variants of refined 3D geometric moment invariants for ATS drug molecular structure representation are discussed. This paper is also meant for comparing the performance of these two variants. The comparison was conducted using drug chemical structures obtained from Isomer Design’s PiHKaL.info database for the ATS drugs, while non-ATS drugs are obtained randomly from ChemSpider database. The assessment highlights the best technique which is suitable to be further explored and improved in the future studies so that it is wholly attuned with ATS drug molecular similarity search domain. Workplace Institute of Information Theory and Automation Contact Markéta Votavová, votavova@utia.cas.cz, Tel.: 266 052 201. Year of Publishing 2018
Number of the records: 1